GENERAL INFO

Title: 000279661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27N3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.930165625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0655 0.4920 0.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7247 -107.6000 -96.7495 0.0402 0.0104 -3.0718

JOB |

Energies

Energy Value Units
SCF Done: -711.930206292 Eh
Zero-point correction 0.384193 Eh
Thermal correction to Energy 0.403642 Eh
Thermal correction to Enthalpy 0.404586 Eh
Thermal correction to Gibbs Free Energy 0.336717 Eh
Sum of electronic and zero-point Energies -711.546014 Eh
Sum of electronic and thermal Energies -711.526565 Eh
Sum of electronic and thermal Enthalpies -711.525620 Eh
Sum of electronic and thermal Free Energies -711.593490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0154 0.4961 0.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7235 -106.8679 -97.5217 0.0007 0.0001 -4.0962

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